1-[(3,5-dimethylphenyl)methyl]-4-[2-(morpholin-4-ylmethyl)propanoyl]piperazin-2-one

• ChemBase编号: 366318
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)C(CN2CCOCC2)C)CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)C(CN1CCOCC1)C
• InChI: InChI=1S/C21H31N3O3/c1-16-10-17(2)12-19(11-16)14-23-4-5-24(15-20(23)25)21(26)18(3)13-22-6-8-27-9-7-22/h10-12,18H,4-9,13-15H2,1-3H3
• InChIKey: ZUKSGVWXPWKLLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-[2-(morpholin-4-ylmethyl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-[2-(morpholin-4-ylmethyl)propanoyl]piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-[2-methyl-3-(4-morpholinyl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.41655
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.40210107
• LogD (pH = 7.4): 1.2262764
• Log P: 1.5682446
• 摩尔折射率: 106.4629 cm^3
• 极化性: 40.975464 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.16
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5